Over the last fifteen years computer modeling of liquids and solids has become a useful method of understanding the structural and dynamical correlations in these systems. Some characteristics of the method are presented with an example from work on homogeneous nucleation in monoatomic liquids; the interaction potential determines the structure: a Lennard--Jones system nucleates a close packed structure while an alkali metal potential nucleates a bcc packing. In the study of ionic systems like CaF/sub 2/ the Coulomb interaction together with the short range repulsion is enough to produce a satisfactory model for the motion of F/sup -/ ions in …
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Over the last fifteen years computer modeling of liquids and solids has become a useful method of understanding the structural and dynamical correlations in these systems. Some characteristics of the method are presented with an example from work on homogeneous nucleation in monoatomic liquids; the interaction potential determines the structure: a Lennard--Jones system nucleates a close packed structure while an alkali metal potential nucleates a bcc packing. In the study of ionic systems like CaF/sub 2/ the Coulomb interaction together with the short range repulsion is enough to produce a satisfactory model for the motion of F/sup -/ ions in CaF/sub 2/ at approx. 1600/sup 0/K. Analysis of this motion shows that F/sup -/ ions reside at their fluorite sites for about 6 x 10/sup -12/ s and that the diffusion is mainly due to F/sup -/ jumps in the 100 direction. The motion can be analyzed in terms of the generation and annihilation of anti-Frenkel pairs. The temperature dependence of the F/sup -/ diffusion constant at two different densities has also been calculated. The computer model does not correspond with experiment in this regard.
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